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ENAMINE-ZINC05494673

 MMsINC code: MMs01617035
Type: Neutral
Formula: C22H17N3O3S
SMILES:   S1c2c(Nc3c1cccc3)cc(cc2)/C(=N\NC(=O)c1cc2OCOc2cc1)/C
InChI:   InChI=1/C22H17N3O3S/c1-13(24-25-22(26)15-6-8-18-19(11-15)28-12-27-18)14-7-9-21-17(10-14)23-16-4-2-3-5-20(16)29-21/h2-11,23H,12H2,1H3,(H,25,26)/b24-13+

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Potential Energy
Epot(MMFF94)=139.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.462 g/mol  logS: -6.02378  SlogP: 4.7775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00623218  Sterimol/B1: 2.23403  Sterimol/B2: 2.66246  Sterimol/B3: 2.73071
  Sterimol/B4: 8.37377  Sterimol/L: 21.4234 
 
 Surface and Volume Properties
  Accessible surface: 655.961  Positive charged surface: 366.66  Negative charged surface: 289.301  Volume: 364.625
  Hydrophobic surface: 489.701  Hydrophilic surface: 166.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.